2-{[1-(4-fluorophenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}morpholine

• ChemBase编号: 488748
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(nc(nn1c1ccc(cc1)F)c1ccccc1)CC1OCCNC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1CC1CNCCO1)c1ccccc1
• InChI: InChI=1S/C19H19FN4O/c20-15-6-8-16(9-7-15)24-18(12-17-13-21-10-11-25-17)22-19(23-24)14-4-2-1-3-5-14/h1-9,17,21H,10-13H2
• InChIKey: HMESMIPUFIAJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-fluorophenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}morpholine
• IUPAC传统名: 2-{[2-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 2-{[1-(4-fluorophenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.824748
• LogD (pH = 7.4): 2.5763736
• Log P: 3.4763527
• 摩尔折射率: 105.2404 cm^3
• 极化性: 37.06096 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.2
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4